&CONTROL prefix='CaF2_Si', pseudo_dir='./pseudos' outdir='./' wfcdir='./wfc', calculation='scf', wf_collect=false, / &SYSTEM ecutwfc=100, !in Ry input_dft='PBE0', exx_fraction=0.25, nqx1=4, nqx2=4, nqx3=1, occupations='fixed', tot_charge=0, !default: 0 ibrav=0, nat=30, ntyp=3, nbnd=103, !default: #electrons/2 / &ELECTRONS conv_thr=1.0D-8, mixing_beta=0.7, / K_POINTS {automatic} 8 8 1 0 0 0 ATOMIC_SPECIES Si 28.086 Si.upf Ca 40.078 Ca.upf F 18.998 F.upf CELL_PARAMETERS {bohr} 7.2571 0 0 3.6286 6.2848 0 0 0 76.562229619 ATOMIC_POSITIONS {bohr} Si 0.000004054 0.000003463 0.016308497 Si -0.000001094 -0.000003830 4.489174421 Si 7.257141480 4.189868637 5.999537065 Si 7.257133209 4.189863958 10.473286508 Si 3.628575491 2.094936861 11.973252338 Si 3.628570256 2.094934803 16.430504186 Si 0.000010712 0.000006729 18.146793184 Ca 3.628568494 2.094932787 22.304023020 F 7.257123535 4.189858533 23.825058945 F 3.628568504 2.094932011 26.870830128 Ca 7.257131017 4.189862525 28.409042035 F -0.000006955 -0.000006464 29.948680154 F 7.257136342 4.189868068 32.957617827 Ca -0.000001243 -0.000001207 34.497426670 F 3.628561267 2.094929538 36.036841485 F 0.000005157 0.000004038 39.046999363 Ca 3.628567399 2.094935053 40.586466669 F 7.257130012 4.189865570 42.126345261 F 3.628573825 2.094939557 45.135413497 Ca 7.257136349 4.189870078 46.675167885 F -0.000001530 0.000000986 48.213490692 F 7.257142087 4.189875813 51.259381325 Ca -0.000002800 0.000001493 52.780496762 Si 3.628555485 2.094927060 56.937848964 Si -0.000003970 -0.000001095 58.654161942 Si -0.000008185 -0.000004137 63.111467168 Si 7.257134401 4.189868469 64.611479701 Si 7.257126496 4.189863455 69.085265118 Si 3.628568771 2.094936219 70.595651730 Si 3.628561436 2.094931028 75.068530590